methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

C33H55ClO6SSi — CID 67478641

IUPACmethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCC[C@H](C)CC(C)(C)[Si](C)(C)O)[C@H](OC3CCCCO3)C[C@H]2Cl)s1
InChIInChI=1S/C33H55ClO6SSi/c1-23(22-33(2,3)42(5,6)37)11-9-12-24(35)16-18-27-26(14-10-13-25-17-19-30(41-25)32(36)38-4)28(34)21-29(27)40-31-15-7-8-20-39-31/h16-19,23-24,26-29,31,35,37H,7-15,20-22H2,1-6H3/b18-16+/t23-,24-,26+,27+,28+,29+,31?/m0/s1
InChIKeyFLHVZFKOKLKVGK-YLOYDKJDSA-N
MW643.40 g/mol
LogP8.10
Rot. Bonds16

About methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 67478641) has the molecular formula C33H55ClO6SSi and a molecular weight of 643.40 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID67478641
Molecular FormulaC33H55ClO6SSi
Molecular Weight643.40 g/mol
Exact Mass642.32
IUPAC Namemethyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCC[C@H](C)CC(C)(C)[Si](C)(C)O)[C@H](OC3CCCCO3)C[C@H]2Cl)s1
InChIInChI=1S/C33H55ClO6SSi/c1-23(22-33(2,3)42(5,6)37)11-9-12-24(35)16-18-27-26(14-10-13-25-17-19-30(41-25)32(36)38-4)28(34)21-29(27)40-31-15-7-8-20-39-31/h16-19,23-24,26-29,31,35,37H,7-15,20-22H2,1-6H3/b18-16+/t23-,24-,26+,27+,28+,29+,31?/m0/s1
InChIKeyFLHVZFKOKLKVGK-YLOYDKJDSA-N
XLogP8.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.40
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187627
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 121278725
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118048192
methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 146027088
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 91386205
methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187628
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118036994
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871
propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68928276
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67379007
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 118036749
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937871

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (CID 67478641) is methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCC[C@H](C)CC(C)(C)[Si](C)(C)O)[C@H](OC3CCCCO3)C[C@H]2Cl)s1.
What is the InChIKey of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is FLHVZFKOKLKVGK-YLOYDKJDSA-N. The full InChI is InChI=1S/C33H55ClO6SSi/c1-23(22-33(2,3)42(5,6)37)11-9-12-24(35)16-18-27-26(14-10-13-25-17-19-30(41-25)32(36)38-4)28(34)21-29(27)40-31-15-7-8-20-39-31/h16-19,23-24,26-29,31,35,37H,7-15,20-22H2,1-6H3/b18-16+/t23-,24-,26+,27+,28+,29+,31?/m0/s1.
What are the key properties of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 643.40 g/mol, XLogP of 8.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67478641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).